Compound Detail
CHEMBL5176789
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Basic Information
| ChEMBL ID | CHEMBL5176789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDFJBAMCRJJGMV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.26
ALogP
8
HBA
4
HBD
116.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | IC50 | 6.18 | 6.18 | 654.8 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.71 | 4.71 | 19390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu ki... | 35576702 |
| MCF7 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 35576702 |
| Serine/threonine-protein kinase PAK 4 | IC50 | = | 654.8 | nM | 6.18 | Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF ... | 35576702 |
| MDA-MB-231 | IC50 | = | 2510.0 | nM | 5.6 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 35576702 |
| BT-474 | IC50 | = | 19390.0 | nM | 4.71 | Antiproliferative activity against human BT-474 cells assessed as cell growth in... | 35576702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35576702 | 10.1016/j.ejmech.2022.114424 | Serine/threonine-protein kinase PLK4 | 1 |
| 35576702 | 10.1016/j.ejmech.2022.114424 | Serine/threonine-protein kinase PAK 4 | 1 |
| 35576702 | 10.1016/j.ejmech.2022.114424 | Unchecked | 1 |
| 35576702 | 10.1016/j.ejmech.2022.114424 | MCF7 | 1 |
| 35576702 | 10.1016/j.ejmech.2022.114424 | BT-474 | 1 |
| 35576702 | 10.1016/j.ejmech.2022.114424 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine